3'-(diethylamino)-2'-methyl-6'-(oxolan-2-yloxy)spiro[2-benzofuran-3,9'-xanthene]-1-one

C29H29NO5 — CID 146600217

IUPAC3'-(diethylamino)-2'-methyl-6'-(oxolan-2-yloxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CC)c1cc2c(cc1C)C1(OC(=O)c3ccccc31)c1ccc(OC3CCCO3)cc1O2
InChIInChI=1S/C29H29NO5/c1-4-30(5-2)24-17-26-23(15-18(24)3)29(21-10-7-6-9-20(21)28(31)35-29)22-13-12-19(16-25(22)34-26)33-27-11-8-14-32-27/h6-7,9-10,12-13,15-17,27H,4-5,8,11,14H2,1-3H3
InChIKeyJHMIYQWEHWKOED-UHFFFAOYSA-N
MW471.55 g/mol
LogP5.92
Rot. Bonds5

About 3'-(diethylamino)-2'-methyl-6'-(oxolan-2-yloxy)spiro[2-benzofuran-3,9'-xanthene]-1-one

3'-(diethylamino)-2'-methyl-6'-(oxolan-2-yloxy)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 146600217) has the molecular formula C29H29NO5 and a molecular weight of 471.55 g/mol. Its IUPAC name is 3'-(diethylamino)-2'-methyl-6'-(oxolan-2-yloxy)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3'-(diethylamino)-2'-methyl-6'-(oxolan-2-yloxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID146600217
Molecular FormulaC29H29NO5
Molecular Weight471.55 g/mol
Exact Mass471.20
IUPAC Name3'-(diethylamino)-2'-methyl-6'-(oxolan-2-yloxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CC)c1cc2c(cc1C)C1(OC(=O)c3ccccc31)c1ccc(OC3CCCO3)cc1O2
InChIInChI=1S/C29H29NO5/c1-4-30(5-2)24-17-26-23(15-18(24)3)29(21-10-7-6-9-20(21)28(31)35-29)22-13-12-19(16-25(22)34-26)33-27-11-8-14-32-27/h6-7,9-10,12-13,15-17,27H,4-5,8,11,14H2,1-3H3
InChIKeyJHMIYQWEHWKOED-UHFFFAOYSA-N
XLogP5.92
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3'-(diethylamino)-2'-methyl-6'-(oxolan-2-yloxy)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3'-(diethylamino)-2'-methyl-6'-(oxolan-2-yloxy)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 146600217) is 3'-(diethylamino)-2'-methyl-6'-(oxolan-2-yloxy)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3'-(diethylamino)-2'-methyl-6'-(oxolan-2-yloxy)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3'-(diethylamino)-2'-methyl-6'-(oxolan-2-yloxy)spiro[2-benzofuran-3,9'-xanthene]-1-one is CCN(CC)c1cc2c(cc1C)C1(OC(=O)c3ccccc31)c1ccc(OC3CCCO3)cc1O2.
What is the InChIKey of 3'-(diethylamino)-2'-methyl-6'-(oxolan-2-yloxy)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is JHMIYQWEHWKOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO5/c1-4-30(5-2)24-17-26-23(15-18(24)3)29(21-10-7-6-9-20(21)28(31)35-29)22-13-12-19(16-25(22)34-26)33-27-11-8-14-32-27/h6-7,9-10,12-13,15-17,27H,4-5,8,11,14H2,1-3H3.
What are the key properties of 3'-(diethylamino)-2'-methyl-6'-(oxolan-2-yloxy)spiro[2-benzofuran-3,9'-xanthene]-1-one?
3'-(diethylamino)-2'-methyl-6'-(oxolan-2-yloxy)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 471.55 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(diethylamino)-2'-methyl-6'-(oxolan-2-yloxy)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 146600217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).